N-[(Z)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-nitroaniline

C15H13N3O5 — CID 126059475

IUPACN-[(Z)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-nitroaniline
SMILESCOc1cc2c(cc1/C=N\Nc1ccc([N+](=O)[O-])cc1)OCO2
InChIInChI=1S/C15H13N3O5/c1-21-13-7-15-14(22-9-23-15)6-10(13)8-16-17-11-2-4-12(5-3-11)18(19)20/h2-8,17H,9H2,1H3/b16-8-
InChIKeyJVNRYTTVIZCMAN-PXNMLYILSA-N
MW315.29 g/mol
LogP2.78
Rot. Bonds5

About N-[(Z)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-nitroaniline

N-[(Z)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-nitroaniline (PubChem CID 126059475) has the molecular formula C15H13N3O5 and a molecular weight of 315.29 g/mol. Its IUPAC name is N-[(Z)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-nitroaniline.

Molecular Properties

Compound NameN-[(Z)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-nitroaniline
PubChem CID126059475
Molecular FormulaC15H13N3O5
Molecular Weight315.29 g/mol
Exact Mass315.09
IUPAC NameN-[(Z)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-nitroaniline
SMILESCOc1cc2c(cc1/C=N\Nc1ccc([N+](=O)[O-])cc1)OCO2
InChIInChI=1S/C15H13N3O5/c1-21-13-7-15-14(22-9-23-15)6-10(13)8-16-17-11-2-4-12(5-3-11)18(19)20/h2-8,17H,9H2,1H3/b16-8-
InChIKeyJVNRYTTVIZCMAN-PXNMLYILSA-N
XLogP2.78
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(Z)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-4-nitroaniline
CID 6131990
(E)-3-(6-methoxy-1,3-benzodioxol-5-yl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 977708
N-[(2,5-dimethoxy-4-nitrophenyl)methylideneamino]aniline
CID 169384053
N-[(Z)-(2-methoxyphenyl)methylideneamino]-3-nitroaniline
CID 6051173
N-[(Z)-(2-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-nitroaniline
CID 6081943
1-(3,4-dimethoxyphenyl)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]methanamine
CID 92658334
1-(3,4-dimethoxyphenyl)-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]methanamine
CID 133169018
2,4-dinitro-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]aniline
CID 6282029
2,4-dinitro-N-[(2,4,5-trimethoxyphenyl)methylideneamino]aniline
CID 5139236
2-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine
CID 6177337
2-methoxy-4-nitro-6-[(E)-(phenylhydrazinylidene)methyl]phenol
CID 136733461
N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-nitroaniline
CID 124605350

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-nitroaniline?
The IUPAC name of N-[(Z)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-nitroaniline (CID 126059475) is N-[(Z)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-nitroaniline.
What is the SMILES notation for N-[(Z)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-nitroaniline?
The canonical SMILES for N-[(Z)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-nitroaniline is COc1cc2c(cc1/C=N\Nc1ccc([N+](=O)[O-])cc1)OCO2.
What is the InChIKey of N-[(Z)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-nitroaniline?
The InChIKey is JVNRYTTVIZCMAN-PXNMLYILSA-N. The full InChI is InChI=1S/C15H13N3O5/c1-21-13-7-15-14(22-9-23-15)6-10(13)8-16-17-11-2-4-12(5-3-11)18(19)20/h2-8,17H,9H2,1H3/b16-8-.
What are the key properties of N-[(Z)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-nitroaniline?
N-[(Z)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-nitroaniline has a molecular weight of 315.29 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-nitroaniline is sourced from PubChem (CID 126059475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).